Computational Quantum Chemistry

Computational Quantum Chemistry is an extremely useful tool for teaching and research alike. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods.

List of contents

1. Quantum Theory 2. Wave-Particle Duality 3. Mathematical Techniques 4. Quantum Mechanical Operators 5. Postulates of Quantum Mechanics 6. The Schrödinger Equation 7. Playing with the Schrödinger Equation 8. Hydrogen Atom 9. Approximate Methods 10. Diatomic Molecules 11. Multielectronic Systems 12. Polyatomic Molecules 13. Hückel Molecular Orbital Theory/Method 14. Density Functional Theory

About the author

Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a professor of chemistry and former vice chancellor of S.K.M University, Jharkhand, India, and a life fellow of Indian Chemical Society and other societies of repute. He has been two times pro-vice chancellor in Bihar and Jharkhand. To his credit, he has been a member of editorial board in national journals. He has received an Outstanding Service Award from the Governor of Jharkhand. He has been chairperson of World Academy of Sciences, Paris, France, in the international conference and has received an Appreciation Award. He has more than 46 years of experience in teaching quantum chemistry, spectroscopy, and thermodynamics at the postgraduate level. Dr. Prasad is a prolific author of chemistry and has published many research papers in reputed journals to his credit.
Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an assistant professor of chemistry at Vinoba Bhave University, India. She has published many research papers in national and international journals to her credit. Her area of interest is thermodynamics of liquid state. She has 12 years of teaching experience in quantum chemistry, statistics, and liquid state.

Product details

• Authors: Pranita, Ram Yatan Prasad, Ram Yatan (Vinoba Bhave University Prasad
• Publisher: Taylor & Francis Ltd.
• Languages: English
• Product format: Paperback / Softback
• Released: 13.03.2025
• EAN: 9780367679705
• ISBN: 978-0-367-67970-5
• No. of pages: 691
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Theoretical chemistry; SCIENCE / Chemistry / Industrial & Technical, SCIENCE / Physics / Quantum Theory, SCIENCE / Chemistry / General, SCIENCE / Chemistry / Analytic, SCIENCE / Chemistry / Physical & Theoretical, SCIENCE / Research & Methodology, Physics, Spectrum analysis, spectrochemistry, mass spectrometry, Quantum & theoretical chemistry, Chromatography, Quantum and theoretical chemistry